element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 14:28:57 -88.588461 3.0667 BFGS: 1 14:28:57 -89.387023 2.8257 BFGS: 2 14:28:57 -89.834969 0.9977 BFGS: 3 14:28:57 -89.865379 0.9555 BFGS: 4 14:28:57 -89.954374 0.8725 BFGS: 5 14:28:57 -90.039515 0.8163 BFGS: 6 14:28:57 -90.122770 0.8641 BFGS: 7 14:28:57 -90.204057 0.8794 BFGS: 8 14:28:57 -90.282983 0.8744 BFGS: 9 14:28:57 -90.359172 0.8562 BFGS: 10 14:28:57 -90.432349 0.8297 BFGS: 11 14:28:57 -90.502341 0.7980 BFGS: 12 14:28:58 -90.569067 0.7632 BFGS: 13 14:28:58 -90.632515 0.7268 BFGS: 14 14:28:58 -90.692724 0.6899 BFGS: 15 14:28:58 -90.749768 0.6532 BFGS: 16 14:28:58 -90.803746 0.6170 BFGS: 17 14:28:58 -90.858351 0.6016 BFGS: 18 14:28:58 -90.944342 1.0323 BFGS: 19 14:28:58 -91.042419 0.9717 BFGS: 20 14:28:58 -91.130266 0.8313 BFGS: 21 14:28:58 -91.235548 0.9996 BFGS: 22 14:28:58 -91.315757 0.4557 BFGS: 23 14:28:58 -91.344617 0.3696 BFGS: 24 14:28:58 -91.384826 0.2341 BFGS: 25 14:28:58 -91.433678 0.7986 BFGS: 26 14:28:58 -91.617998 0.2275 BFGS: 27 14:28:58 -91.616211 0.1291 BFGS: 28 14:28:58 -91.617346 0.1165 BFGS: 29 14:28:58 -91.533106 1.8144 BFGS: 30 14:28:58 -91.618724 0.1003 BFGS: 31 14:28:58 -91.619677 0.0876 BFGS: 32 14:28:58 -91.618042 0.8076 BFGS: 33 14:28:58 -91.621731 0.0517 BFGS: 34 14:28:58 -91.622352 0.0345 BFGS: 35 14:28:58 -91.622862 0.0022 BFGS: 36 14:28:58 -91.622862 0.0021 BFGS: 37 14:28:58 -91.622863 0.0001 BFGS: 38 14:28:58 -91.622863 0.0000 BFGS: 39 14:28:58 -91.622863 0.0000 BFGS: 40 14:28:58 -91.622863 0.0000 Minimization converged after 40 steps. Maximum force component: 8.7746123736461e-11 eV/Angstrom Maximum stress component: 1.9960816264964915e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [4.02868049e-30 2.94919881e-30 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.81946537e-01] [6.66666667e-01 3.33333333e-01 3.81946537e-01] [6.66666667e-01 3.33333333e-01 1.18053463e-01] [3.33333333e-01 6.66666667e-01 6.18053463e-01] [3.33333333e-01 6.66666667e-01 1.18053463e-01] [6.66666667e-01 3.33333333e-01 6.18053463e-01] [6.66666667e-01 3.33333333e-01 8.81946537e-01] [3.33333333e-01 6.66666667e-01 3.81946537e-01]] cellpar = Cell([[2.4709032437499987, -7.549935464343272e-18, 3.019730212411331e-15], [-1.2354516218749994, 2.139864979380871, -2.7714684230777167e-15], [4.3397324638898793e-14, -2.115400327913465e-14, 37.90620679226882]]) forces = [[-9.74599485e-31 5.62685275e-31 -1.52281673e-45] [-9.74599485e-31 5.62685275e-31 3.89358393e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.24866495e-31 2.07359603e-47 -3.89358393e-32] [ 1.00460252e-25 -4.89676128e-26 8.77461237e-11] [ 1.00453815e-25 -4.89665929e-26 8.77461237e-11] [-1.00460902e-25 4.89698635e-26 -8.77461237e-11] [-1.00453836e-25 4.89666281e-26 -8.77461237e-11] [ 1.00457491e-25 -4.89684568e-26 8.77461237e-11] [ 1.00455298e-25 -4.89669094e-26 8.77461237e-11] [-1.00459440e-25 4.89695822e-26 -8.77461237e-11] [-1.00458516e-25 4.89668567e-26 -8.77461237e-11]] stress = [ 1.99608163e-11 1.99608163e-11 3.55220263e-23 1.11393676e-26 -2.28523531e-26 -4.24651651e-27] energy per atom = -7.635238611225681 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0